[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate

C13H16FNO3 — CID 2491225

IUPAC[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-2-3-8-15-12(16)9-18-13(17)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyHTNGGXBEMNSKEV-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.90
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate

[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2491225) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2491225
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-2-3-8-15-12(16)9-18-13(17)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyHTNGGXBEMNSKEV-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate (CID 2491225) is [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate is CCCCNC(=O)COC(=O)c1ccccc1F.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is HTNGGXBEMNSKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-3-8-15-12(16)9-18-13(17)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate?
[2-(butylamino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 253.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2491225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).